2D structurePubChem CID 24795069
Identitet
Valbenazine
Nije navedeno · C24H38N2O4
01Identitet
| Lazychem ID | LC-63679 |
|---|---|
| CAS RN | Nije navedeno |
| PubChem CID | 24795069 |
| Molecular formula | C24H38N2O4 |
| Molecular weight | 418.6 g/mol |
| IUPAC name | [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate |
| InChIKey | GEJDGVNQKABXKG-CFKGEZKQSA-N |
02Struktura i stereokemija
2D structurePubChem CID 24795069
The parsed structure contains 3 rings, includes aromatic atoms, includes aliphatic carbon, has 4 defined stereocentres. These statements are calculated from the published structure string.
| Defined stereocentres | 4 |
|---|---|
| Ring count | 3 |
| Secondary amines | 0 |
| Tertiary amines | 1 |
| SMILES | CC(C)C[C@@H]1CN2CCC3=CC(=C(C=C3[C@H]2C[C@H]1OC(=O)[C@H](C(C)C)N)OC)OC |
|---|---|
| InChI | Nije navedeno |
03Stereochemistry
The published structure contains 4 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.
Defined centres4Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 16Before symmetry reduction
Published same-connectivity configurations
4 recordsThese records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.
2D structurePubChem CID 90701378
(2R,3R,11bR)-Dihydrotetrabenazine D-Val
CAS not listed
GEJDGVNQKABXKG-ZDXOVATRSA-N
4 defined, 0 unassigned centres
2D structurePubChem CID 118922800
(2S,3R,11bR)-Dihydrotetrabenazine L-Val
CAS not listed
GEJDGVNQKABXKG-DBBLALLESA-N
4 defined, 0 unassigned centres
2D structurePubChem CID 118922807
![Two-dimensional chemical structure of (2S,3S,11bS)-3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl L-valinate](/structures/pubchem/118922807-300.png)
(2S,3S,11bS)-3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl L-valinate
CAS not listed
GEJDGVNQKABXKG-UDSSINMLSA-N
4 defined, 0 unassigned centres
Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.
04Status u Indiji
Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.
05Nazivi i povezanosti
API i matični lijek
Nije navedeno
Nazivi i povezanosti
06Izvori
- S01PubChem CID 24795069
Structure and machine-readable chemical identifiers.